v2.2.0 - 2026-06-20

Welcome to new contributor: wenyan4work 👋

Added

• Added ignore parameter in Fingerprint to ignore specific pairs of residues. Defaults to ignoring interactions of a residue with itself.
• Support for ImplicitHBAcceptor and ImplicitHBDonor interactions to calculate hydrogen bond interactions with merely heavy atoms. This helps users to estimate the hydrogen bond interactions for structures from PDB database or AI-driven methods (PR #284 with @yuyuan871111, PR #302).
• Added a new MoleculeStandardizer to parse and correct the connectivity of your topology easily with SMILES or CIF templates (PR #275 with @yuyuan871111, PR #302).
• Added documentation on using the new MDAnalysis bond-order and charge inferrers, available since v2.10.0 (e.g. using a template molecule or RDKit's own inferrer).

Fixed

• Added a parameter sanitize for Fingerprint.plot_3d and Complex3D.display to sanitize the hydrogen-removed structures before visualization in 3D plot (Issue #304, PR #345 by @yuyuan871111).
• Removed charged atom from being considered for ionic and cation-pi interactions if it is bonded to an atom with opposite charge (PR #288 by @wenyan4work).
• API docs for the LigNetwork class had disappeared.

Changed

• Simplified Hydrophobic SMARTS for readability, without changing the meaning.